(4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C17H24F3N5O2 — CID 135117249

IUPAC(4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN(C)c1nc(N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H24F3N5O2/c1-23(2)15-21-11(17(18,19)20)9-13(22-15)25-8-6-16(14(26)27)5-4-7-24(3)12(16)10-25/h9,12H,4-8,10H2,1-3H3,(H,26,27)/t12-,16+/m1/s1
InChIKeyLRWHIXVXUXAWDI-WBMJQRKESA-N
MW387.41 g/mol
LogP1.94
Rot. Bonds3

About (4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135117249) has the molecular formula C17H24F3N5O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is (4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135117249
Molecular FormulaC17H24F3N5O2
Molecular Weight387.41 g/mol
Exact Mass387.19
IUPAC Name(4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN(C)c1nc(N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H24F3N5O2/c1-23(2)15-21-11(17(18,19)20)9-13(22-15)25-8-6-16(14(26)27)5-4-7-24(3)12(16)10-25/h9,12H,4-8,10H2,1-3H3,(H,26,27)/t12-,16+/m1/s1
InChIKeyLRWHIXVXUXAWDI-WBMJQRKESA-N
XLogP1.94
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135117249) is (4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN(C)c1nc(N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)cc(C(F)(F)F)n1.
What is the InChIKey of (4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is LRWHIXVXUXAWDI-WBMJQRKESA-N. The full InChI is InChI=1S/C17H24F3N5O2/c1-23(2)15-21-11(17(18,19)20)9-13(22-15)25-8-6-16(14(26)27)5-4-7-24(3)12(16)10-25/h9,12H,4-8,10H2,1-3H3,(H,26,27)/t12-,16+/m1/s1.
What are the key properties of (4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135117249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).